(3aS,7aS)-3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one

C15H16F2N2O — CID 124679078

IUPAC(3aS,7aS)-3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)[C@@H]2C(c3cc(F)ccc3F)=NN[C@H]2C1
InChIInChI=1S/C15H16F2N2O/c1-15(2)6-11-13(12(20)7-15)14(19-18-11)9-5-8(16)3-4-10(9)17/h3-5,11,13,18H,6-7H2,1-2H3/t11-,13+/m0/s1
InChIKeyKZVHHTHBJRZJMT-WCQYABFASA-N
MW278.30 g/mol
LogP2.65
Rot. Bonds1

About (3aS,7aS)-3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one

(3aS,7aS)-3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (PubChem CID 124679078) has the molecular formula C15H16F2N2O and a molecular weight of 278.30 g/mol. Its IUPAC name is (3aS,7aS)-3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.

Molecular Properties

Compound Name(3aS,7aS)-3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
PubChem CID124679078
Molecular FormulaC15H16F2N2O
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(3aS,7aS)-3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)[C@@H]2C(c3cc(F)ccc3F)=NN[C@H]2C1
InChIInChI=1S/C15H16F2N2O/c1-15(2)6-11-13(12(20)7-15)14(19-18-11)9-5-8(16)3-4-10(9)17/h3-5,11,13,18H,6-7H2,1-2H3/t11-,13+/m0/s1
InChIKeyKZVHHTHBJRZJMT-WCQYABFASA-N
XLogP2.65
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The IUPAC name of (3aS,7aS)-3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (CID 124679078) is (3aS,7aS)-3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.
What is the SMILES notation for (3aS,7aS)-3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The canonical SMILES for (3aS,7aS)-3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is CC1(C)CC(=O)[C@@H]2C(c3cc(F)ccc3F)=NN[C@H]2C1.
What is the InChIKey of (3aS,7aS)-3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The InChIKey is KZVHHTHBJRZJMT-WCQYABFASA-N. The full InChI is InChI=1S/C15H16F2N2O/c1-15(2)6-11-13(12(20)7-15)14(19-18-11)9-5-8(16)3-4-10(9)17/h3-5,11,13,18H,6-7H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (3aS,7aS)-3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
(3aS,7aS)-3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one has a molecular weight of 278.30 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3-(2,5-difluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is sourced from PubChem (CID 124679078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).